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. Author manuscript; available in PMC: 2021 May 24.
Published in final edited form as: J Mol Model. 2020 May 24;26(6):152. doi: 10.1007/s00894-020-04399-0

Table 3.

Dipole moment differences between the Drude and QM models for molecules in which the electrostatic parameters were updated as part of the present study. QM data at the RIMP2/cc-pVQZ//MP2/6–31G(d) model chemistry. All values are in Debye.

Differences = Drude - QM DMP Molecules previously in the Drude FF excluding DMP
Nucleic Acid Lipid Opt Original Opt
AVG Difference 0.21 −0.04 0.12 0.17 0.05
ABS_AVG Difference 0.30 0.04 0.03 0.43 0.16
STDEV Difference 0.79 0.12 0.24 0.30 0.23
RMS Difference 0.83 0.12 0.28 0.54 0.24